3-({1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 701534
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H22N2O3S/c1-13(23)18-9-16(12-26-18)10-19(24)22-6-5-15(11-22)7-14-3-2-4-17(8-14)20(21)25/h2-4,8-9,12,15H,5-7,10-11H2,1H3,(H2,21,25)
• InChIKey: JSBYVXBMSOQASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(5-acetyl-3-thienyl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.354163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.921715
• LogD (pH = 7.4): 1.9217157
• Log P: 1.9217157
• 摩尔折射率: 102.0609 cm^3
• 极化性: 38.544964 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6